Exploració per autor "Martí Rabassa, Jordi"
Ara es mostren els items 55-65 de 65
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Size effects on water adsorbed on hydrophobic probes at the nanometric scale
(2013-06-03)
Article
Accés obertMolecular dynamics simulations of liquid water at ambient conditions, adsorbed at the external walls of (n,n) single-walled armchair carbon nanotubes have been performed for n = 5, 9, 12. The comparison with the case of ... -
Software refactoring: solving the time-dependent Schrodinger equation via fast Fourier transforms and parallel programming
(2012-10-30)
Article
Accés restringit per política de l'editorialIn this study a multiprocessor C++ message passing interface implementation of a new bit-reversal algorithm to numerically solve the time dependent Schrodinger equation using a spectral method based on Fourier transform ... -
Specific ion binding at phospholipid membrane surfaces
(2015-08-18)
Article
Accés obertMetal cations are ubiquitous components in biological environments and play an important role in regulating cellular functions and membrane properties. By applying metadynamics simulations, we have performed systematic ... -
Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale
(2012-08-14)
Article
Accés restringit per política de l'editorialThe underlying mechanisms of specific ion effects on structure and dynamics of aqueous solutions have been long debated. On the other hand, the role of polarization at hydrophobic interfaces when aqueous electrolytes are ... -
Structure and dynamics of water at carbon-based interfaces
(2017-03-21)
Article
Accés obertWater structure and dynamics are affected by the presence of a nearby interface. Here, first we review recent results by molecular dynamics simulations about the effect of different carbon-based materials, including ... -
Structure of benzothiadiazine at zwitterionic phospholipid cell membranes
(American Institute of Physics (AIP), 2021-10-15)
Article
Accés obertThe use of drugs derived from benzothiadiazine, which is a bicyclic heterocyclic benzene derivative, has become a widespread treatment for diseases such as hypertension (treated with diuretics such as bendroflumethiazide ... -
Supercritical water confined in carbon nanochannels
(11th European Meeting on Supercritical Fluids : reactions, materials and natural products processing, 2008-05-04)
Capítol de llibre
Accés restringit per política de l'editorialWe report results of a series of molecular dynamics simulations of water inside a narrow graphite channel at supercritical conditions. A wide range of densities (0.08-0.66 gcm-3) at the supercritical temperature of 673 K ... -
Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile
(2017-06-21)
Article
Accés obertWe present results from molecular dynamics simulations that examine microscopic characteristics of mixtures combining acetonitrile (ACN) and dimethyl sulfoxide (DMSO) at the vicinity of liquid/air and liquid/graphene ... -
Water on graphene surfaces
(Institute Of Physics Publishing Ltd, 2010-06-21)
Article
Accés obertIn this paper, we summarize the main results obtained in our group about the behavior of water confined inside or close to different graphene surfaces by means of molecular dynamics simulations. These include the inside ... -
Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride
(2011-07-06)
Article
Accés obertWetting of a single hexagonal boron nitride sheet by liquid water has been investigated by molecular dynamics simulations within a temperature range between 278 and 373 K. The wetting temperature was found to be ~310 K, ... -
WM Program manual
(2014-02-26)
Altres
Accés obertThis manual describes how to run the new produced GUI C++ program that so called 'WM' program. Section two describes the instructions of the program installation. Section three illustrates test runs description including ...
